[(2R,3S,4R,5R,6S)-6-methoxy-3,4-bis(phenylmethoxy)-5-(2,2,2-trichloroethoxysulfonylamino)oxan-2-yl]methyl 2,2,2-trichloroethyl sulfate

C25H29Cl6NO11S2 — CID 44606264

About [(2R,3S,4R,5R,6S)-6-methoxy-3,4-bis(phenylmethoxy)-5-(2,2,2-trichloroethoxysulfonylamino)oxan-2-yl]methyl 2,2,2-trichloroethyl sulfate

[(2R,3S,4R,5R,6S)-6-methoxy-3,4-bis(phenylmethoxy)-5-(2,2,2-trichloroethoxysulfonylamino)oxan-2-yl]methyl 2,2,2-trichloroethyl sulfate (PubChem CID 44606264) has the molecular formula C25H29Cl6NO11S2 and a molecular weight of 796.35 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-6-methoxy-3,4-bis(phenylmethoxy)-5-(2,2,2-trichloroethoxysulfonylamino)oxan-2-yl]methyl 2,2,2-trichloroethyl sulfate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6S)-6-methoxy-3,4-bis(phenylmethoxy)-5-(2,2,2-trichloroethoxysulfonylamino)oxan-2-yl]methyl 2,2,2-trichloroethyl sulfate
• PubChem CID: 44606264
• Molecular Formula: C25H29Cl6NO11S2
• Molecular Weight: 796.35 g/mol
• Exact Mass: 792.93
• IUPAC Name: [(2R,3S,4R,5R,6S)-6-methoxy-3,4-bis(phenylmethoxy)-5-(2,2,2-trichloroethoxysulfonylamino)oxan-2-yl]methyl 2,2,2-trichloroethyl sulfate
• SMILES: CO[C@H]1O[C@H](COS(=O)(=O)OCC(Cl)(Cl)Cl)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1NS(=O)(=O)OCC(Cl)(Cl)Cl
• InChI: InChI=1S/C25H29Cl6NO11S2/c1-37-23-20(32-44(33,34)41-15-24(26,27)28)22(39-13-18-10-6-3-7-11-18)21(38-12-17-8-4-2-5-9-17)19(43-23)14-40-45(35,36)42-16-25(29,30)31/h2-11,19-23,32H,12-16H2,1H3/t19-,20-,21-,22-,23+/m1/s1
• InChIKey: HCMRYBGLSIDRJJ-JLMDMGSGSA-N
• XLogP: 4.77
• TPSA: 144.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.35
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-6-methoxy-3,4-bis(phenylmethoxy)-5-(2,2,2-trichloroethoxysulfonylamino)oxan-2-yl]methyl 2,2,2-trichloroethyl sulfate?

The IUPAC name of [(2R,3S,4R,5R,6S)-6-methoxy-3,4-bis(phenylmethoxy)-5-(2,2,2-trichloroethoxysulfonylamino)oxan-2-yl]methyl 2,2,2-trichloroethyl sulfate (CID 44606264) is [(2R,3S,4R,5R,6S)-6-methoxy-3,4-bis(phenylmethoxy)-5-(2,2,2-trichloroethoxysulfonylamino)oxan-2-yl]methyl 2,2,2-trichloroethyl sulfate.

What is the SMILES notation for [(2R,3S,4R,5R,6S)-6-methoxy-3,4-bis(phenylmethoxy)-5-(2,2,2-trichloroethoxysulfonylamino)oxan-2-yl]methyl 2,2,2-trichloroethyl sulfate?

The canonical SMILES for [(2R,3S,4R,5R,6S)-6-methoxy-3,4-bis(phenylmethoxy)-5-(2,2,2-trichloroethoxysulfonylamino)oxan-2-yl]methyl 2,2,2-trichloroethyl sulfate is CO[C@H]1O[C@H](COS(=O)(=O)OCC(Cl)(Cl)Cl)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1NS(=O)(=O)OCC(Cl)(Cl)Cl.

What is the InChIKey of [(2R,3S,4R,5R,6S)-6-methoxy-3,4-bis(phenylmethoxy)-5-(2,2,2-trichloroethoxysulfonylamino)oxan-2-yl]methyl 2,2,2-trichloroethyl sulfate?

The InChIKey is HCMRYBGLSIDRJJ-JLMDMGSGSA-N. The full InChI is InChI=1S/C25H29Cl6NO11S2/c1-37-23-20(32-44(33,34)41-15-24(26,27)28)22(39-13-18-10-6-3-7-11-18)21(38-12-17-8-4-2-5-9-17)19(43-23)14-40-45(35,36)42-16-25(29,30)31/h2-11,19-23,32H,12-16H2,1H3/t19-,20-,21-,22-,23+/m1/s1.

What are the key properties of [(2R,3S,4R,5R,6S)-6-methoxy-3,4-bis(phenylmethoxy)-5-(2,2,2-trichloroethoxysulfonylamino)oxan-2-yl]methyl 2,2,2-trichloroethyl sulfate?

[(2R,3S,4R,5R,6S)-6-methoxy-3,4-bis(phenylmethoxy)-5-(2,2,2-trichloroethoxysulfonylamino)oxan-2-yl]methyl 2,2,2-trichloroethyl sulfate has a molecular weight of 796.35 g/mol, XLogP of 4.77, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6S)-6-methoxy-3,4-bis(phenylmethoxy)-5-(2,2,2-trichloroethoxysulfonylamino)oxan-2-yl]methyl 2,2,2-trichloroethyl sulfate is sourced from PubChem (CID 44606264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).